Gaussian 09 GINC-KIMIK2033 CBGUSER 000228078 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.09539999999987 0 1 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18329.inp" -scrdir="/scratch/" chk=000228078.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 21 16 22 15 16 7 7 11 12 19 20 11 14 15 12 13 16 13 14 17 18 1.3693 1.0004 1.3707 1.0003 1.2037 1.2195 1.2194 1.2208 1.4673 1.3636 1.0075 1.0266 1.4204 1.3739 1.5081 1.4332 1.4007 1.4628 1.3991 1.4368 1.1053 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 15 16 5 5 6 12 12 19 11 11 14 12 12 13 7 7 9 8 8 10 10 10 11 9 9 12 1 1 3 2 2 4 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 6 11 11 19 20 20 14 15 15 13 16 16 9 13 13 10 14 14 11 17 17 12 18 18 3 9 9 4 10 10 112.3405 112.0836 124.9097 117.3708 117.7192 121.7681 121.2744 116.9563 120.8916 121.1489 117.9496 119.5936 120.1238 120.2826 121.5246 118.9073 119.568 121.6278 119.6146 118.7575 120.9138 119.5311 119.5551 120.2748 120.5369 119.1883 122.1483 109.1903 128.457 119.3217 112.6052 128.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 21 21 22 22 5 5 6 6 19 19 20 20 14 14 15 15 11 11 15 15 11 11 14 14 13 13 16 16 12 12 16 16 12 12 13 13 7 7 9 9 8 8 10 10 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 16 16 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 3 9 4 10 9 13 9 13 10 14 10 14 7 13 7 13 12 18 12 18 1 3 1 3 8 14 8 14 11 17 11 17 2 4 2 4 10 17 10 17 9 18 9 18 -9.3121 175.4751 -0.01 -179.9962 176.77 -3.1057 -3.4243 176.6999 -179.7036 0.3631 -0.1026 179.9641 179.9177 -0.2074 1.0906 -179.0345 -0.0057 -179.9267 178.8579 -1.0631 -85.6386 99.5384 95.5009 -79.3221 179.9843 -0.0819 -0.0113 179.9225 -0.1307 179.8919 179.8649 -0.1125 179.9198 -0.0648 -0.0757 179.9396 -179.8459 0.1314 0.2759 -179.7468 -179.9154 0.0067 0.1495 -179.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 31230 LenC2= 5310 LenP2D= 18228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.61D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.01025 0.01252 0.01612 0.01635 0.01686 0.01733 0.01872 0.01993 0.02036 0.02078 0.02088 0.02106 0.02170 0.02171 0.03148 0.04906 0.05723 0.09679 0.13246 0.14941 0.15989 0.16019 0.16036 0.16127 0.17378 0.22413 0.23349 0.24692 0.24958 0.24983 0.25002 0.25036 0.25120 0.25428 0.26000 0.28766 0.31005 0.33027 0.33215 0.34641 0.35997 0.37527 0.38742 0.43185 0.43617 0.43717 0.44827 0.46506 0.47456 0.47638 0.48766 0.49992 0.51099 0.52226 0.63561 0.72708 0.92373 0.95946 1.02365 RFO step: Lambda=-1.33802705D-06. 1 2 3 0.00221090 0.00000345 0.00000000 0.00000247 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.63363 1.88079 2.63128 1.87908 2.35898 2.39726 2.44196 2.45012 2.77495 2.58770 1.92358 1.94463 2.69724 2.63899 2.84789 2.73468 2.66933 2.78398 2.64865 2.70961 2.06461 2.06963 1.91610 1.90800 2.16405 2.06680 2.05186 2.10614 2.06128 2.11573 2.07656 2.15896 2.04696 2.08689 2.09290 2.10328 2.10600 2.06704 2.10732 2.12188 2.09933 2.06195 2.10720 2.09226 2.08353 2.12548 2.07688 2.08073 2.15868 1.93557 2.18205 2.11057 1.98259 2.19001 -0.17719 3.08469 0.00192 3.13632 2.88490 -0.33672 -0.28881 2.77276 -3.12937 0.02001 0.00397 -3.12983 3.01375 -0.04596 -0.16917 3.05431 0.02610 -3.13015 -3.07681 0.05013 -1.04314 2.22069 2.05778 -0.96158 3.12145 -0.02777 -0.00466 3.12930 0.00867 -3.11158 3.13469 0.01444 3.14116 -0.00801 0.01519 -3.13398 -3.03280 0.08755 0.02870 -3.13413 -3.13888 0.01740 0.01024 -3.11667 -0.00007 0.00004 -0.00004 0.00002 -0.00011 -0.00009 -0.00001 -0.00033 -0.00013 0.00003 -0.00004 0.00006 0.00004 0.00003 -0.00014 -0.00002 -0.00001 -0.00018 0.00002 -0.00004 0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00008 -0.00008 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00008 0.00001 -0.00006 0.00000 0.00007 0.00001 -0.00001 -0.00017 0.00020 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00018 0.00020 -0.00018 0.00021 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00011 0.00003 0.00009 0.00012 0.00020 0.00036 -0.00034 -0.00002 -0.00002 0.00007 -0.00012 -0.00003 -0.00008 0.00012 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00016 0.00000 -0.00011 0.00027 -0.00016 -0.00007 -0.00007 0.00014 0.00003 -0.00018 0.00014 0.00001 0.00015 -0.00016 -0.00027 0.00025 -0.00002 0.00013 -0.00004 -0.00008 0.00001 0.00004 -0.00006 0.00004 0.00001 -0.00005 0.00013 -0.00001 -0.00012 -0.00004 -0.00001 0.00006 -0.00037 -0.00022 -0.00232 0.00249 -0.00086 -0.00150 -0.00081 -0.00145 0.00048 -0.00014 0.00023 -0.00039 -0.00088 -0.00024 -0.00062 0.00002 0.00042 0.00040 0.00018 0.00017 -0.00048 -0.00035 -0.00023 -0.00009 -0.00068 -0.00007 -0.00045 0.00016 0.00025 0.00042 0.00002 0.00019 -0.00273 0.00235 -0.00249 0.00258 0.00055 0.00039 -0.00010 -0.00026 0.00034 0.00035 -0.00026 -0.00025 0.00017 0.00012 0.00029 0.00001 -0.00014 -0.00020 -0.00016 -0.00072 0.00070 0.00011 -0.00003 -0.00002 0.00018 0.00017 -0.00017 -0.00019 0.00009 -0.00029 -0.00015 -0.00007 -0.00001 -0.00001 -0.00008 -0.00025 0.00016 -0.00057 0.00040 -0.00007 0.00008 0.00000 -0.00026 0.00065 -0.00039 0.00002 -0.00018 0.00016 0.00037 -0.00057 0.00032 -0.00024 0.00006 0.00017 -0.00019 0.00003 0.00017 -0.00002 -0.00003 0.00005 -0.00048 0.00023 0.00020 -0.00012 0.00001 0.00013 0.00060 0.00102 -0.00082 0.00118 0.00271 0.00425 0.00232 0.00385 -0.00120 0.00013 -0.00004 0.00129 0.00244 0.00091 0.00224 0.00071 -0.00101 -0.00088 -0.00084 -0.00072 -0.00201 -0.00152 -0.00221 -0.00172 0.00144 0.00013 0.00107 -0.00023 -0.00021 -0.00084 0.00015 -0.00047 -0.00020 0.00190 -0.00057 0.00153 -0.00185 -0.00123 -0.00031 0.00031 -0.00081 -0.00093 0.00048 0.00036 0.00011 0.00009 0.00018 0.00004 -0.00005 -0.00008 0.00004 -0.00036 0.00036 0.00009 -0.00005 0.00005 0.00006 0.00015 -0.00025 -0.00007 0.00006 -0.00030 -0.00010 -0.00008 0.00000 0.00000 -0.00024 -0.00025 0.00006 -0.00030 0.00024 -0.00014 0.00001 0.00014 -0.00023 0.00048 -0.00025 0.00003 -0.00003 0.00000 0.00009 -0.00032 0.00029 -0.00011 0.00002 0.00009 -0.00018 0.00008 0.00011 0.00002 -0.00002 0.00000 -0.00035 0.00021 0.00008 -0.00016 0.00000 0.00019 0.00023 0.00080 -0.00314 0.00367 0.00185 0.00275 0.00150 0.00240 -0.00072 -0.00001 0.00019 0.00091 0.00157 0.00068 0.00163 0.00074 -0.00059 -0.00048 -0.00066 -0.00055 -0.00249 -0.00187 -0.00243 -0.00181 0.00076 0.00006 0.00063 -0.00007 0.00004 -0.00042 0.00017 -0.00029 -0.00293 0.00425 -0.00306 0.00411 -0.00130 -0.00084 -0.00041 0.00005 -0.00047 -0.00058 0.00022 0.00011 2.63375 1.88088 2.63145 1.87912 2.35893 2.39719 2.44201 2.44977 2.77531 2.58778 1.92353 1.94468 2.69730 2.63913 2.84764 2.73461 2.66939 2.78368 2.64855 2.70953 2.06461 2.06963 1.91586 1.90775 2.16410 2.06649 2.05210 2.10600 2.06129 2.11587 2.07633 2.15944 2.04672 2.08692 2.09288 2.10328 2.10610 2.06672 2.10762 2.12177 2.09935 2.06204 2.10702 2.09233 2.08364 2.12550 2.07686 2.08073 2.15833 1.93578 2.18213 2.11040 1.98259 2.19019 -0.17697 3.08549 -0.00121 3.14000 2.88676 -0.33396 -0.28730 2.77516 -3.13009 0.02000 0.00416 -3.12893 3.01532 -0.04528 -0.16754 3.05504 0.02551 -3.13063 -3.07747 0.04958 -1.04563 2.21882 2.05534 -0.96340 3.12221 -0.02771 -0.00403 3.12923 0.00870 -3.11200 3.13485 0.01415 3.13823 -0.00377 0.01213 -3.12987 -3.03410 0.08671 0.02830 -3.13408 -3.13935 0.01682 0.01046 -3.11656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000071 0.009556 0.002211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.480902e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 21 16 22 15 16 7 7 11 12 19 20 11 14 15 12 13 16 13 14 17 18 1.3937 0.9953 1.3924 0.9944 1.2483 1.2686 1.2922 1.2965 1.4684 1.3694 1.0179 1.0291 1.4273 1.3965 1.507 1.4471 1.4125 1.4732 1.4016 1.4339 1.0925 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 15 16 5 5 6 12 12 19 11 11 14 12 12 13 7 7 9 8 8 10 10 10 11 9 9 12 1 1 3 2 2 4 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 22 6 11 11 19 20 20 14 15 15 13 16 16 9 13 13 10 14 14 11 17 17 12 18 18 3 9 9 4 10 10 109.7846 109.3205 123.9907 118.4187 117.5629 120.673 118.1029 121.2224 118.9781 123.6994 117.2824 119.5702 119.9146 120.5092 120.665 118.4326 120.7408 121.5747 120.2827 118.1411 120.7336 119.8776 119.3776 121.7811 118.9966 119.217 123.6835 110.9001 125.0224 120.9266 113.5939 125.4781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 21 21 22 22 5 5 6 6 19 19 20 20 14 14 15 15 11 11 15 15 11 11 14 14 13 13 16 16 12 12 16 16 12 12 13 13 7 7 9 9 8 8 10 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 15 15 16 16 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 3 9 4 10 9 13 9 13 10 14 10 14 7 13 7 13 12 18 12 18 1 3 1 3 8 14 8 14 11 17 11 17 2 4 2 4 10 17 10 17 9 18 9 -10.1524 176.7397 0.1102 179.6981 165.2927 -19.2924 -16.5473 158.8675 -179.2996 1.1466 0.2275 -179.3263 172.6752 -2.6333 -9.6926 174.9988 1.4953 -179.3443 -176.2882 2.8722 -59.7674 127.2361 117.9019 -55.0945 178.8459 -1.5911 -0.2672 179.2958 0.4965 -178.2804 179.6042 0.8273 179.9749 -0.4592 0.8703 -179.5638 -173.7666 5.0164 1.6446 -179.5723 -179.8445 0.9968 0.5866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.006870 0.000000 2.253418 7.263933 0.000000 7.201928 2.236819 7.374942 0.000000 4.531339 4.683866 4.860177 6.232067 0.000000 2.874661 6.136145 3.039936 7.133285 2.163593 0.000000 3.397147 4.950867 3.665962 6.102684 1.219425 1.220772 0.000000 5.501547 4.242005 5.545823 2.725956 6.303500 6.328014 5.658238 0.000000 2.346735 4.973802 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85941 0.95275 0.87387 1.06425 1.26159 1.13631 0.28315 0.50248 0.33727 1.13228 0.85946 0.94779 0.88241 1.11665 1.08288 1.27096 0.34060 0.29189 0.51280 1.13247 0.85918 0.97670 0.83788 1.20486 1.03226 1.16831 0.33621 0.33749 0.28999 1.13242 0.85927 0.96603 0.84835 1.15109 1.22566 1.04302 0.27900 0.37775 0.38654 1.13259 0.85894 0.98138 0.90607 1.32751 0.97096 1.05461 0.40096 0.19602 0.35513 1.13259 0.85893 0.98051 0.91749 0.96192 1.33252 1.05952 0.17854 0.39660 0.35690 1.15947 0.83053 0.89901 0.55655 0.99744 1.00282 0.99144 0.11246 0.12036 0.29073 1.15904 0.83132 0.81861 0.76275 1.01075 0.97827 1.16964 0.23333 0.19100 0.51256 1.17431 0.81382 0.76350 0.38055 0.92072 0.92702 0.77276 -0.09382 -0.20776 0.18738 1.17418 0.81396 0.74449 0.43851 0.89465 0.90673 0.86619 -0.06074 -0.15780 0.25858 1.17425 0.81387 0.75382 0.39881 0.87588 0.85152 0.88892 -0.08495 -0.11066 0.23310 1.17443 0.81386 0.77121 0.34203 0.90792 0.89846 0.75043 -0.05833 -0.13063 0.16384 1.17438 0.81387 0.75417 0.61617 0.91957 0.98380 0.70968 0.11635 0.19608 0.18914 1.17426 0.81405 0.74422 0.57084 0.89474 0.94608 0.81677 0.13479 0.22223 0.25312 1.17453 0.81377 0.80568 0.24000 0.90447 0.75721 0.81846 0.16408 0.19916 0.07942 1.17451 0.81384 0.80546 0.17187 0.94037 0.80425 0.74885 0.14299 0.08501 0.16185 0.49576 0.17898 0.51325 0.23071 0.49825 0.18093 0.47047 0.14950 0.46677 0.14249 0.46483 0.13967 -4.3592 4.1142 1.3422 6.1425 -87.9371 -83.4474 -94.2779 7.4777 7.1620 2.8451 0.6171 5.1067 -5.7238 7.4777 7.1620 2.8451 -0.7078 60.9581 -10.0459 -50.5790 -9.8548 31.6126 -1.1498 -13.3854 0.5883 14.3707 -2833.5105 -1203.1289 -180.9425 249.7017 160.5671 -14.5177 16.6940 22.3242 9.9222 -600.5372 -543.2981 -254.5595 50.6235 22.8933 -13.8300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.990338 0.000000 2.330306 7.429076 0.000000 7.302647 2.315972 7.342116 0.000000 4.207775 4.787995 5.265421 6.363083 0.000000 2.802792 6.216305 3.367875 7.193193 2.285660 0.000000 3.151228 4.999957 3.978926 6.146826 1.292232 1.296549 0.000000 5.758939 4.283011 5.359219 2.686451 6.402390 6.363070 5.675122 0.000000 2.389973 5.047948 2.447197 5.166920 3.660883 2.818249 2.516242 3.714021 0.000000 5.002602 2.398182 5.187401 2.439066 4.192489 4.776854 3.771761 2.458559 2.853309 0.000000 3.060505 4.149657 3.607871 4.880618 2.373250 2.366285 1.468439 4.212658 1.427319 2.446093 0.000000 4.645771 3.738638 4.454710 2.939543 5.056658 5.030083 4.306992 1.369350 2.472926 1.447132 2.843511 0.000000 4.339015 2.748351 4.828923 3.691558 2.780873 3.601004 2.465908 3.731346 2.459045 1.412550 1.401604 2.471238 0.000000 3.426427 4.868005 3.055065 4.367876 4.803644 4.188132 3.779864 2.431318 1.396491 2.471330 2.432853 1.433864 2.820923 0.000000 1.393659 6.527241 1.248321 6.635728 4.272321 2.670470 3.019917 4.908377 1.507038 4.357378 2.587534 3.823285 3.861658 2.480065 0.000000 6.430298 1.392411 6.640525 1.268577 5.109612 6.073425 4.968087 2.900949 4.326509 1.473220 3.794250 2.528044 2.505717 3.824502 5.830023 0.000000 5.075455 2.381062 5.734058 3.991940 2.444390 3.913652 2.660235 4.625380 3.443957 2.174053 2.158834 3.463989 1.092544 3.913267 4.741985 2.723853 0.000000 3.634506 5.855184 2.858525 5.052753 5.769381 4.855085 4.661944 2.668677 2.152318 3.465327 3.424517 2.188263 3.916076 1.095203 2.646445 4.710478 5.008404 0.000000 5.878780 5.300615 5.247856 3.622062 7.101175 6.782437 6.249546 1.017913 4.027565 3.383546 4.803848 2.081684 4.550373 2.636826 4.983285 3.918648 5.513560 2.436169 0.000000 6.627725 3.876780 6.332707 1.888849 6.801757 7.045927 6.232192 1.029055 4.533101 2.631992 4.792893 2.064374 4.032847 3.353593 5.825741 2.503279 4.755019 3.692006 1.783551 0.000000 0.995270 7.970708 2.431298 8.264868 4.906866 3.240604 3.872305 6.602018 3.261368 5.968995 3.972190 5.543135 5.294049 4.246415 1.967702 7.408307 6.004465 4.284947 6.627803 7.509709 0.000000 7.955293 0.994365 8.368115 2.378099 5.706541 7.200726 5.981314 4.789749 5.997214 3.252364 5.140948 4.477655 3.739344 5.711213 7.487104 1.960547 3.342034 6.646965 5.796442 4.193719 8.940103 0.000000 0.8635428 0.3668180 0.2686792 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 31230 LenC2= 5303 LenP2D= 18147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -867.777323637778 -867.324831185457 0.452492452321 -867.776198365458 -0.451367180001 -865.693992368378 2.082205997080 -868.098673843756 -2.404681475378 -868.153805731681 -0.055131887925 -868.210737057952 -0.056931326271 -868.215548346383 -0.004811288431 -868.216913481777 -0.001365135394 -868.217148990566 -0.000235508789 -868.217236062852 -0.000087072286 -868.217240990188 -0.000004927336 -868.217235166751 0.000005823436 -868.217235080778 0.000000085974 -868.217235251410 -0.000000170632 -868.217235331122 -0.000000079712 -868.217235398500 -0.000000067378 -868.217235402414 -0.000000003914 -868.217235403121 -0.000000000707 -868.217235403123 -0.000000000002 -868.217235403128 -0.000000000005 -868.217235403 21 8.655954961533e+02 -4.219649403995e+03 1.394152907386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71503107e+00 1.61866403e+00 5.28070369e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008682779 0.000044083 0.028667646 -0.001336431 -0.029856564 0.000498799 0.027979996 0.019506822 -0.060743943 -0.049837086 0.050714564 0.000353352 -0.031191097 -0.092976325 0.006955888 0.094754910 0.028697533 -0.008398955 -0.054014711 0.052255130 0.000734437 -0.013044184 0.002651440 0.000229264 0.019598560 -0.009356929 -0.003968107 0.001831149 0.003453982 -0.000156598 -0.014345224 0.009036910 0.000998211 0.003497391 0.007271861 -0.000073360 0.003194944 -0.016170105 0.000205459 -0.018541566 0.004841382 -0.000442716 -0.024423450 -0.015983929 0.039468163 0.034152240 -0.031050823 -0.000362313 0.002582143 0.008295194 -0.000246101 0.000599048 0.001929573 -0.000162677 0.006869432 0.008482001 -0.000307437 0.002422866 -0.006491203 0.000133463 -0.005561996 -0.000694355 -0.003164255 0.006130286 0.005399759 -0.000218220 0.094754910 0.025659501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.240662324686 -868.240698585590 -0.000036260903 -868.240694295540 0.000004290050 -868.240699042185 -0.000004746645 -868.240699220590 -0.000000178405 -868.240699351970 -0.000000131380 -868.240699383053 -0.000000031083 -868.240699383635 -0.000000000582 -868.240699383689 -0.000000000054 -868.240699383677 0.000000000012 -868.240699384 10 8.645686659747e+02 -4.190659371391e+03 1.380318324495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835871 -18.822550 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13237 0.85936 0.95561 0.88716 1.05381 1.25805 1.13274 0.26741 0.48502 0.36806 1.13234 0.85940 0.95241 0.89136 1.10940 1.07203 1.27023 0.32828 0.30167 0.50993 1.13256 0.85912 0.97873 0.86367 1.22419 1.02265 1.12179 0.38382 0.30258 0.32497 1.13251 0.85921 0.96879 0.87150 1.14646 1.19004 1.04531 0.30913 0.37477 0.40350 1.13276 0.85882 0.99134 0.93021 1.30087 0.92839 1.05634 0.42468 0.21829 0.36390 1.13277 0.85881 0.99101 0.93791 0.94178 1.31393 1.02822 0.22514 0.42180 0.34915 1.15964 0.83049 0.89189 0.64859 0.97257 0.97466 0.96632 0.13693 0.12261 0.27718 1.15907 0.83129 0.81987 0.77223 1.01280 0.97525 1.15841 0.23407 0.19569 0.50461 1.17435 0.81385 0.76182 0.41673 0.91229 0.91915 0.77243 -0.08728 -0.18915 0.19398 1.17422 0.81398 0.74441 0.45399 0.88776 0.90044 0.85864 -0.06929 -0.15512 0.25915 1.17429 0.81388 0.75560 0.39199 0.87236 0.84845 0.88065 -0.10678 -0.14379 0.21917 1.17444 0.81389 0.77050 0.34817 0.90655 0.89355 0.75082 -0.05647 -0.13523 0.16607 1.17438 0.81388 0.75529 0.61410 0.91365 0.98457 0.71330 0.11197 0.19366 0.19153 1.17429 0.81403 0.74505 0.58604 0.89379 0.94529 0.80084 0.13918 0.22030 0.24949 1.17462 0.81383 0.80520 0.26236 0.88096 0.77721 0.78151 0.15610 0.17215 0.09230 1.17461 0.81386 0.80344 0.22577 0.92357 0.78929 0.73475 0.13700 0.07418 0.17138 0.50106 0.17416 0.51037 0.22726 0.49212 0.18368 0.46579 0.14940 0.47035 0.13703 0.46905 0.13426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N C C C C C C C C H H H H H H -0.399602 -0.427040 -0.214068 -0.301223 -0.205616 -0.200519 0.019098 -0.663300 0.311818 0.131819 0.294190 0.367710 -0.466319 -0.568310 0.083754 0.152141 0.324772 0.262374 0.324201 0.384811 0.392624 0.396687 0.00000 -1.78511675e+00 1.49986184e+00 5.10721989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5373 3.8123 1.2981 6.0668 -87.4295 -87.1897 -94.0757 6.7063 7.5067 3.3882 2.1355 2.3753 -4.5108 6.7063 7.5067 3.3882 8.0635 48.6344 -13.4835 -62.0003 -18.7806 33.0329 1.0575 -11.1185 -1.1359 16.9559 -2828.7769 -1272.5391 -180.0352 234.3544 146.6058 -44.3689 39.0324 10.2749 27.6785 -665.1988 -543.2879 -263.8136 42.0809 31.2347 -5.5971 0 -868.2406994 7.031E-9 1.312E-4 1.5876674,1.7659655,-3.3536329,4.985957,5.5810657,2.519065 C01 [X(C8H6N2O6)] -1.7851167 1.4998618 0.510722 @ -0.000023560 0.000024097 -0.000051103 0.000018604 0.000012680 -0.000207318 -0.000009354 -0.000067694 0.000104501 0.000033098 -0.000118021 -0.000286082 -0.000023925 0.000008580 -0.000032344 -0.000303669 -0.000104066 0.000089013 0.000265082 0.000207659 -0.000026743 0.000019105 0.000056352 -0.000027975 0.000180824 -0.000010867 -0.000027196 -0.000164631 -0.000034987 -0.000194055 0.000049486 -0.000126895 -0.000011816 0.000088276 -0.000023808 -0.000028228 -0.000052934 -0.000006875 -0.000058255 -0.000029256 0.000053669 0.000037061 -0.000153310 0.000032130 -0.000019930 0.000152777 0.000160930 0.000721511 0.000013272 -0.000022965 -0.000006705 -0.000008411 -0.000008085 0.000012631 -0.000001355 -0.000043885 0.000019449 -0.000059403 -0.000013969 0.000033121 0.000033194 0.000018748 -0.000014195 -0.000023913 0.000007270 -0.000025340 220.09539999999987 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000228078 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H6N2O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.09539999999987 0 1 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19015.inp" -scrdir="/scratch/" chk=000228078-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000728 0.000133 0.009951 0.002100 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.353002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.5316683646 172 408 172 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.990338 0.000000 2.330306 7.429076 0.000000 7.302647 2.315973 7.342116 0.000000 4.207776 4.787994 5.265422 6.363083 0.000000 2.802793 6.216305 3.367875 7.193194 2.285661 0.000000 3.151228 4.999957 3.978925 6.146827 1.292233 1.296549 0.000000 5.758938 4.283010 5.359219 2.686450 6.402390 6.363070 5.675122 0.000000 2.389973 5.047948 2.447196 5.166921 3.660884 2.818249 2.516242 3.714022 0.000000 5.002601 2.398183 5.187400 2.439067 4.192489 4.776853 3.771761 2.458559 2.853309 0.000000 3.060505 4.149657 3.607870 4.880618 2.373250 2.366285 1.468438 4.212658 1.427319 2.446093 0.000000 4.645771 3.738637 4.454710 2.939543 5.056658 5.030083 4.306992 1.369350 2.472927 1.447131 2.843512 0.000000 4.339014 2.748351 4.828922 3.691559 2.780872 3.601004 2.465908 3.731345 2.459045 1.412550 1.401605 2.471237 0.000000 3.426426 4.868005 3.055065 4.367876 4.803644 4.188132 3.779864 2.431318 1.396491 2.471329 2.432853 1.433865 2.820924 0.000000 1.393659 6.527241 1.248321 6.635729 4.272321 2.670470 3.019916 4.908377 1.507038 4.357377 2.587534 3.823285 3.861658 2.480065 0.000000 6.430298 1.392411 6.640526 1.268578 5.109612 6.073426 4.968087 2.900949 4.326510 1.473221 3.794251 2.528044 2.505718 3.824502 5.830024 0.000000 5.075455 2.381061 5.734058 3.991939 2.444391 3.913653 2.660236 4.625379 3.443957 2.174053 2.158834 3.463988 1.092544 3.913266 4.741985 2.723853 0.000000 3.634506 5.855183 2.858525 5.052753 5.769381 4.855085 4.661943 2.668677 2.152318 3.465326 3.424516 2.188263 3.916075 1.095203 2.646445 4.710478 5.008404 0.000000 5.878779 5.300614 5.247855 3.622062 7.101175 6.782437 6.249546 1.017913 4.027566 3.383546 4.803848 2.081684 4.550372 2.636826 4.983286 3.918647 5.513559 2.436169 0.000000 6.627724 3.876780 6.332707 1.888849 6.801757 7.045927 6.232192 1.029055 4.533102 2.631992 4.792893 2.064374 4.032847 3.353593 5.825741 2.503279 4.755019 3.692005 1.783551 0.000000 0.995270 7.970708 2.431298 8.264869 4.906867 3.240604 3.872305 6.602018 3.261368 5.968995 3.972190 5.543136 5.294049 4.246415 1.967703 7.408308 6.004466 4.284947 6.627803 7.509709 0.000000 7.955293 0.994366 8.368115 2.378099 5.706541 7.200726 5.981315 4.789748 5.997215 3.252364 5.140949 4.477655 3.739344 5.711213 7.487104 1.960546 3.342033 6.646965 5.796441 4.193719 8.940104 0.000000 C8H6N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:14,13,10,9,12,11,16,15,8,7,2,4,1,3,5,6/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,14.1,15.1,16.1/rA:22OOO1O1O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s5s6;;;;s7s9;s8s10;s10s11;s9s12;s1s3s9;s2s4s10;s13;s14;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8635428 0.3668180 0.2686792 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 31230 LenC2= 5303 LenP2D= 18147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -867.777345103959 -867.804884392732 -0.027539288772 -865.725374489025 2.079509903707 -867.807434351006 -2.082059861981 -867.548529514775 0.258904836231 -868.224087921078 -0.675558406303 -868.229948097796 -0.005860176718 -868.238276808880 -0.008328711084 -868.240548410154 -0.002271601273 -868.240635797389 -0.000087387235 -868.240696466189 -0.000060668800 -868.240704911101 -0.000008444912 -868.240700432541 0.000004478560 -868.240683579073 0.000016853468 -868.240702040309 -0.000018461235 -868.240702824990 -0.000000784681 -868.240702949395 -0.000000124405 -868.240703007797 -0.000000058402 -868.240703014250 -0.000000006453 -868.240703015110 -0.000000000860 -868.240703015163 -0.000000000053 -868.240703015178 -0.000000000015 -868.240703015167 0.000000000011 -868.240703015 23 8.645685937953e+02 -4.190659144951e+03 1.380318179776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280443. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.58D-15 1.45D-09 XBig12= 7.21D+02 1.62D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.58D-15 1.45D-09 XBig12= 5.22D+02 7.32D+00. 66 vectors produced by pass 2 Test12= 9.58D-15 1.45D-09 XBig12= 1.56D+00 1.45D-01. 66 vectors produced by pass 3 Test12= 9.58D-15 1.45D-09 XBig12= 2.19D-03 6.75D-03. 62 vectors produced by pass 4 Test12= 9.58D-15 1.45D-09 XBig12= 6.60D-07 7.26D-05. 19 vectors produced by pass 5 Test12= 9.58D-15 1.45D-09 XBig12= 7.83D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 9.58D-15 1.45D-09 XBig12= 1.46D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.655 -12.310 156.555 4.326 6.156 58.832 441.229 -57.520 408.393 31.702 36.150 109.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.800S Sun Jan 7 04:21:04 2018 -18.83587 -18.82255 -18.80064 -18.79913 -18.79469 -18.78309 -14.21158 -14.05162 -10.06798 -10.06066 -10.01051 -9.98536 -9.97538 -9.96397 -9.95658 -9.95270 -1.10859 -1.04416 -1.03169 -0.96244 -0.95396 -0.95229 -0.89334 -0.82960 -0.75757 -0.74444 -0.66887 -0.65082 -0.61261 -0.58483 -0.55827 -0.52806 -0.51111 -0.49857 -0.48072 -0.47438 -0.46425 -0.44016 -0.43162 -0.42920 -0.42710 -0.42376 -0.42080 -0.39291 -0.38097 -0.37276 -0.36329 -0.34698 -0.32411 -0.30098 -0.29073 -0.28175 -0.26737 -0.26419 -0.25700 -0.24827 -0.24019 -0.22645 -0.13674 -0.12249 -0.06662 -0.05806 -0.01936 0.01787 0.03115 0.03826 0.05943 0.07733 0.09215 0.10809 0.12942 0.13406 0.13991 0.14788 0.16285 0.16565 0.19429 0.19956 0.21264 0.22443 0.22697 0.23526 0.25002 0.26401 0.26957 0.28763 0.29923 0.30379 0.31535 0.31786 0.33739 0.34767 0.35544 0.36367 0.37083 0.37828 0.38535 0.40137 0.40470 0.41032 0.42466 0.43844 0.45480 0.47345 0.48587 0.49573 0.50066 0.52388 0.54795 0.56126 0.57866 0.58401 0.59097 0.60181 0.61325 0.62591 0.63256 0.64366 0.65887 0.66427 0.70911 0.72807 0.73188 0.76029 0.76479 0.77351 0.78952 0.80303 0.81186 0.83784 0.86003 0.87655 0.89551 0.91406 0.91935 0.93730 0.95516 1.00328 1.01791 1.04231 1.05994 1.06761 1.08591 1.11584 1.15048 1.21546 1.27986 1.33848 1.36317 1.44794 1.55570 1.57417 1.59298 1.68973 1.69728 1.75560 22.20853 22.44783 22.48444 22.54980 22.57881 22.65494 22.68218 22.74826 31.34226 31.46024 41.43621 41.43784 41.45606 41.51558 41.52356 41.55658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N N C C C C C C C C H H H H H H -0.399598 -0.427042 -0.214075 -0.301208 -0.205605 -0.200514 0.019097 -0.663293 0.311806 0.131972 0.294173 0.367688 -0.466362 -0.568407 0.083764 0.152087 0.324789 0.262400 0.324202 0.384808 0.392626 0.396691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O N N C C C C C C C C -0.006971 -0.030351 -0.214075 -0.301208 -0.205605 -0.200514 0.019097 0.045717 0.311806 0.131972 0.294173 0.367688 -0.141573 -0.306007 0.083764 0.152087 0.00000 1.75234835e+00 -1.51789701e+00 5.67737031e-01 1.97655040e+02 -1.23097874e+01 1.56554561e+02 4.32632089e+00 6.15558868e+00 5.88320255e+01 -0.0006 -0.0004 -0.0003 6.1892 7.7300 9.3566 34.3851 54.5710 87.5527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3615 54.5678 87.5523 101.8058 126.9255 149.7809 176.2031 185.5264 251.3813 271.6806 306.3473 341.1772 367.8371 375.7970 431.2698 456.3936 484.3670 523.1104 533.1607 579.2105 599.9042 602.6439 627.9801 638.5476 668.7315 689.5566 713.4710 733.6102 749.5626 750.4044 797.2662 806.7070 892.6146 961.4865 969.9347 1018.3723 1059.3316 1080.1217 1141.5971 1159.5145 1217.5845 1270.4645 1294.2874 1314.3892 1350.0885 1364.0217 1417.1537 1458.2217 1495.0486 1541.4864 1586.3002 1630.6352 1644.2974 1651.3343 3149.6676 3191.1424 3384.2903 3525.9223 3537.0592 3633.3773 11.7854 8.3038 11.3015 12.5123 6.8388 8.5252 6.8089 6.6579 7.2784 6.7669 6.9228 10.5025 4.6485 7.2159 7.4960 3.3847 4.4498 2.0785 1.1492 1.2466 2.4537 3.8043 5.6840 7.2983 5.2101 5.7082 6.6122 7.1469 6.7137 1.8014 1.7601 5.9410 1.6668 6.7752 1.5091 3.8370 2.2102 1.8429 1.6504 2.3764 5.8413 1.3161 2.2832 4.1830 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